4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane

C16H23BrOS — CID 65004944

IUPAC4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane
SMILESCC(C)c1ccc(SCC2(CBr)CCOCC2)cc1
InChIInChI=1S/C16H23BrOS/c1-13(2)14-3-5-15(6-4-14)19-12-16(11-17)7-9-18-10-8-16/h3-6,13H,7-12H2,1-2H3
InChIKeyZPWNPVWRZJSUEY-UHFFFAOYSA-N
MW343.33 g/mol
LogP5.09
Rot. Bonds5

About 4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane

4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane (PubChem CID 65004944) has the molecular formula C16H23BrOS and a molecular weight of 343.33 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane
PubChem CID65004944
Molecular FormulaC16H23BrOS
Molecular Weight343.33 g/mol
Exact Mass342.07
IUPAC Name4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane
SMILESCC(C)c1ccc(SCC2(CBr)CCOCC2)cc1
InChIInChI=1S/C16H23BrOS/c1-13(2)14-3-5-15(6-4-14)19-12-16(11-17)7-9-18-10-8-16/h3-6,13H,7-12H2,1-2H3
InChIKeyZPWNPVWRZJSUEY-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.33
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane (CID 65004944) is 4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane is CC(C)c1ccc(SCC2(CBr)CCOCC2)cc1.
What is the InChIKey of 4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane?
The InChIKey is ZPWNPVWRZJSUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrOS/c1-13(2)14-3-5-15(6-4-14)19-12-16(11-17)7-9-18-10-8-16/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane?
4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane has a molecular weight of 343.33 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(4-propan-2-ylphenyl)sulfanylmethyl]oxane is sourced from PubChem (CID 65004944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).